2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole

C12H15N3O2S2 — CID 46180600

IUPAC2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole
SMILESCc1nc2cc(S(=O)(=O)N3CCNCC3)ccc2s1
InChIInChI=1S/C12H15N3O2S2/c1-9-14-11-8-10(2-3-12(11)18-9)19(16,17)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
InChIKeyDBFLCEGOGDFDAO-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.20
Rot. Bonds2

About 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole

2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole (PubChem CID 46180600) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole
PubChem CID46180600
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole
SMILESCc1nc2cc(S(=O)(=O)N3CCNCC3)ccc2s1
InChIInChI=1S/C12H15N3O2S2/c1-9-14-11-8-10(2-3-12(11)18-9)19(16,17)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
InChIKeyDBFLCEGOGDFDAO-UHFFFAOYSA-N
XLogP1.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-piperazin-1-ylsulfonyl-1,3-benzothiazole;hydrochloride
CID 71645864
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
N-(2-methyl-1,3-benzothiazol-5-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 4616787
(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
CID 56913871
5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 98312673
6-piperazin-1-ylsulfonyl-3-propyl-1,3-benzothiazol-2-one;hydrochloride
CID 155823361
N-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-piperazin-1-ylpropyl]methanesulfonamide
CID 69361581
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
CID 98033974
(2S)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 155002933
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
3-methyl-6-piperidin-1-ylsulfonyl-2H-indazole
CID 177233056

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole (CID 46180600) is 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole is Cc1nc2cc(S(=O)(=O)N3CCNCC3)ccc2s1.
What is the InChIKey of 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole?
The InChIKey is DBFLCEGOGDFDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-9-14-11-8-10(2-3-12(11)18-9)19(16,17)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3.
What are the key properties of 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole?
2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole has a molecular weight of 297.41 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 46180600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).